| General Information | |
|---|---|
| ZINC ID | ZINC000095573301 |
| Molecular Weight (Da) | 395 |
| SMILES | CCCCCCC(C)(C)c1cc(O)c2cc(Cc3ccccc3O)c(=O)oc2c1 |
| Molecular Formula | C25O4 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.517 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 29 |
| LogP | 7.133 |
| Activity (Ki) in nM | 53.703 |
| Polar Surface Area (PSA) | 70.67 |
| Pharmacokinetic Properties (AdmetSAR) | |
|---|---|
| Human intestinal absorption | + |
| Caco-2 | - |
| Blood brain barrier | - |
| P-glycoprotein inhibitior | + |
| P-glycoprotein substrate | + |
| Cyp3a4 substrate | + |
| Cyp2c9 substrate | - |
| Cyp2d6 substrate | - |
| Cyp3a4 inhibition | - |
| Cyp2c9 inhibition | - |
| Cyp2c19 inhibition | - |
| Cyp2d6 inhibition | - |
| Cyp1a2 inhibition | + |
| Acute oral toxicity | - |
| Carcinogenicity (binary) | - |
| Ames mutagenesis | - |
| Human ether-a-go-go-related gene inhibition | + |
| Biodegradation | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.16984462 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.4 |
| Ilogp | 3.84 |
| Xlogp3 | 7.51 |
| Wlogp | 6.04 |
| Mlogp | 4.16 |
| Silicos-it log p | 6.69 |
| Consensus log p | 5.65 |
| Esol log s | -6.9 |
| Esol solubility (mg/ml) | 0.00005 |
| Esol solubility (mol/l) | 0.00000012 |
| Esol class | Poorly sol |
| Ali log s | -8.83 |
| Ali solubility (mg/ml) | 0.00000058 |
| Ali solubility (mol/l) | 1.48E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.54 |
| Silicos-it solubility (mg/ml) | 0.00000113 |
| Silicos-it solubility (mol/l) | 2.86E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.37 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.12 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.012 |
| Logd | 4.756 |
| Logp | 6.86 |
| F (20%) | 0.951 |
| F (30%) | 0.991 |
| Mdck | 1.54E-05 |
| Ppb | 1.0029 |
| Vdss | 0.6 |
| Fu | 0.009 |
| Cyp1a2-inh | 0.409 |
| Cyp1a2-sub | 0.68 |
| Cyp2c19-inh | 0.936 |
| Cyp2c19-sub | 0.093 |
| Cl | 4.034 |
| T12 | 0.208 |
| H-ht | 0.193 |
| Dili | 0.867 |
| Roa | 0.406 |
| Fdamdd | 0.859 |
| Skinsen | 0.938 |
| Ec | 0.004 |
| Ei | 0.938 |
| Respiratory | 0.128 |
| Bcf | 1.833 |
| Igc50 | 5.582 |
| Lc50 | 5.864 |
| Lc50dm | 6.086 |
| Nr-ar | 0.071 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.292 |
| Nr-aromatase | 0.851 |
| Nr-er | 0.845 |
| Nr-er-lbd | 0.906 |
| Nr-ppar-gamma | 0.977 |
| Sr-are | 0.884 |
| Sr-atad5 | 0.023 |
| Sr-hse | 0.736 |
| Sr-mmp | 0.983 |
| Sr-p53 | 0.871 |
| Vol | 429.356 |
| Dense | 0.918 |
| Flex | 0.444 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.361 |
| Synth | 2.649 |
| Fsp3 | 0.4 |
| Mce-18 | 20 |
| Natural product-likeness | 0.677 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |